4-(4-oxo-4-thiophen-2-ylbutoxy)-7-(trifluoromethyl)quinoline-3-carboxylic acid

C19H14F3NO4S — CID 143555606

IUPAC4-(4-oxo-4-thiophen-2-ylbutoxy)-7-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESO=C(CCCOc1c(C(=O)O)cnc2cc(C(F)(F)F)ccc12)c1cccs1
InChIInChI=1S/C19H14F3NO4S/c20-19(21,22)11-5-6-12-14(9-11)23-10-13(18(25)26)17(12)27-7-1-3-15(24)16-4-2-8-28-16/h2,4-6,8-10H,1,3,7H2,(H,25,26)
InChIKeyUNVOBALVVRQRQF-UHFFFAOYSA-N
MW409.39 g/mol
LogP5.06
Rot. Bonds7

About 4-(4-oxo-4-thiophen-2-ylbutoxy)-7-(trifluoromethyl)quinoline-3-carboxylic acid

4-(4-oxo-4-thiophen-2-ylbutoxy)-7-(trifluoromethyl)quinoline-3-carboxylic acid (PubChem CID 143555606) has the molecular formula C19H14F3NO4S and a molecular weight of 409.39 g/mol. Its IUPAC name is 4-(4-oxo-4-thiophen-2-ylbutoxy)-7-(trifluoromethyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-oxo-4-thiophen-2-ylbutoxy)-7-(trifluoromethyl)quinoline-3-carboxylic acid
PubChem CID143555606
Molecular FormulaC19H14F3NO4S
Molecular Weight409.39 g/mol
Exact Mass409.06
IUPAC Name4-(4-oxo-4-thiophen-2-ylbutoxy)-7-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESO=C(CCCOc1c(C(=O)O)cnc2cc(C(F)(F)F)ccc12)c1cccs1
InChIInChI=1S/C19H14F3NO4S/c20-19(21,22)11-5-6-12-14(9-11)23-10-13(18(25)26)17(12)27-7-1-3-15(24)16-4-2-8-28-16/h2,4-6,8-10H,1,3,7H2,(H,25,26)
InChIKeyUNVOBALVVRQRQF-UHFFFAOYSA-N
XLogP5.06
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.39
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-oxo-4-thiophen-2-ylbutoxy)-7-(trifluoromethyl)quinoline-3-carboxylic acid?
The IUPAC name of 4-(4-oxo-4-thiophen-2-ylbutoxy)-7-(trifluoromethyl)quinoline-3-carboxylic acid (CID 143555606) is 4-(4-oxo-4-thiophen-2-ylbutoxy)-7-(trifluoromethyl)quinoline-3-carboxylic acid.
What is the SMILES notation for 4-(4-oxo-4-thiophen-2-ylbutoxy)-7-(trifluoromethyl)quinoline-3-carboxylic acid?
The canonical SMILES for 4-(4-oxo-4-thiophen-2-ylbutoxy)-7-(trifluoromethyl)quinoline-3-carboxylic acid is O=C(CCCOc1c(C(=O)O)cnc2cc(C(F)(F)F)ccc12)c1cccs1.
What is the InChIKey of 4-(4-oxo-4-thiophen-2-ylbutoxy)-7-(trifluoromethyl)quinoline-3-carboxylic acid?
The InChIKey is UNVOBALVVRQRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO4S/c20-19(21,22)11-5-6-12-14(9-11)23-10-13(18(25)26)17(12)27-7-1-3-15(24)16-4-2-8-28-16/h2,4-6,8-10H,1,3,7H2,(H,25,26).
What are the key properties of 4-(4-oxo-4-thiophen-2-ylbutoxy)-7-(trifluoromethyl)quinoline-3-carboxylic acid?
4-(4-oxo-4-thiophen-2-ylbutoxy)-7-(trifluoromethyl)quinoline-3-carboxylic acid has a molecular weight of 409.39 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxo-4-thiophen-2-ylbutoxy)-7-(trifluoromethyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 143555606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).